7-methyl-4-(6-methyl-4-oxo-4H-chromen-3-yl)-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione

• ChemBase编号: 228044
• 分子式: C19H15NO5
• 平均质量: 337.3261
• 单一同位素质量: 337.09502259
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1c(=O)c2c(oc1)ccc(c2)C
• Canonical SMILES: O=C1Oc2cc(C)[nH]c(=O)c2C(C1)c1coc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C19H15NO5/c1-9-3-4-14-12(5-9)18(22)13(8-24-14)11-7-16(21)25-15-6-10(2)20-19(23)17(11)15/h3-6,8,11H,7H2,1-2H3,(H,20,23)
• InChIKey: OVYGXHNLGVJWIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-(6-methyl-4-oxo-4H-chromen-3-yl)-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione
• IUPAC传统名: 7-methyl-4-(6-methyl-4-oxochromen-3-yl)-3H,4H,6H-pyrano[3,2-c]pyridine-2,5-dione

登记号

• PubChem SID: 164283954
• PubChem CID: 71755162

理论计算性质

• Acid pKa: -15.525219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.92401356
• LogD (pH = 7.4): -0.9240578
• Log P: -1.5151529
• 摩尔折射率: 91.7198 cm^3
• 极化性: 34.018604 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds